LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-739-g2644e7f6fa-modified)
  using 1 OpenMP thread(s) per MPI task
units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
kspace_style pppm 1.0e-4

comm_modify vel yes
read_data data.ethanol
Reading data file ...
  orthogonal box = (-14.013845 -14.027809 -14.018882) to (14.01693 14.01773 14.08573)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  3000 atoms
  scanning bonds ...
  5 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  9 = max dihedrals/atom
  orthogonal box = (-14.013845 -14.027809 -14.018882) to (14.01693 14.01773 14.08573)
  1 by 2 by 2 MPI processor grid
  reading bonds ...
  2750 bonds
  reading angles ...
  3250 angles
  reading dihedrals ...
  3000 dihedrals
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0.5     
  special bond factors coul:  0        0        0.5     
     5 = max # of 1-2 neighbors
     6 = max # of 1-3 neighbors
    10 = max # of 1-4 neighbors
    11 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.019 seconds

pair_coeff    1    1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff    1    2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
pair_coeff    1    3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff    1    4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff    1    5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff    2    2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff    2    3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff    2    4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff    2    5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff    3    3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff    3    4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff    3    5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff    4    4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff    4    5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff    5    5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff    *  6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff    1    1 thole 2.051000
pair_coeff    1    2 thole 1.580265
pair_coeff    1    4 thole 1.416087
pair_coeff    1    6 thole 2.051000
pair_coeff    1    7 thole 1.580265
pair_coeff    1    8 thole 1.416087
pair_coeff    2    2 thole 1.217570
pair_coeff    2    4 thole 1.091074
pair_coeff    2    6 thole 1.580265
pair_coeff    2    7 thole 1.217570
pair_coeff    2    8 thole 1.091074
pair_coeff    4    4 thole 0.977720
pair_coeff    4    6 thole 1.416087
pair_coeff    4    7 thole 1.091074
pair_coeff    4    8 thole 0.977720
pair_coeff    6    6 thole 2.051000
pair_coeff    6    7 thole 1.580265
pair_coeff    6    8 thole 1.416087
pair_coeff    7    7 thole 1.217570
pair_coeff    7    8 thole 1.091074
pair_coeff    8    8 thole 0.977720

group gETHANOL molecule 1:250
3000 atoms in group gETHANOL
group gATOMS type 1 2 3 4 5
2250 atoms in group gATOMS
group gDRUDES type 6 7 8
750 atoms in group gDRUDES

neighbor 2.0 bin

variable vTEMP   equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS  equal 1.0

velocity gATOMS  create ${vTEMP} 12345
velocity gATOMS  create 300 12345
velocity gDRUDES create ${vTEMP_D} 12345
velocity gDRUDES create 1 12345

fix fDRUDE all drude C C N C N D D D

fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
Finding SHAKE clusters ...
     250 = # of size 2 clusters
     250 = # of size 3 clusters
     250 = # of size 4 clusters
       0 = # of frozen angles
  find clusters CPU = 0.001 seconds

fix fNPT all tgnpt/drude temp ${vTEMP} ${vTEMP} 100.0 ${vTEMP_D} 20.0 iso ${vPRESS} ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 ${vTEMP} 100.0 ${vTEMP_D} 20.0 iso ${vPRESS} ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 300 100.0 ${vTEMP_D} 20.0 iso ${vPRESS} ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 300 100.0 1 20.0 iso ${vPRESS} ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 300 100.0 1 20.0 iso 1 ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 300 100.0 1 20.0 iso 1 1 1000

compute cTEMP all temp/drude

thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] f_fNPT[1] f_fNPT[2] f_fNPT[3]
thermo 20

timestep 0.5
run 2000
PPPM initialization ...
  using 12-bit tables for long-range coulomb
  G vector (1/distance) = 0.37973843
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.028997858
  estimated relative force accuracy = 8.7326188e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 17908 6750
Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule
Rebuild special list taking Drude particles into account
Old max number of 1-2 to 1-4 neighbors: 11
New max number of 1-2 to 1-4 neighbors: 11 (+0)
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair thole, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
TGNHC thermostat for Drude model
  DOFs of molecules, atoms and dipoles: 747.0 4500.0 2250.0
Per MPI rank memory allocation (min/avg/max) = 16.3 | 16.3 | 16.3 Mbytes
   Step          CPU           TotEng         KinEng          Temp          PotEng         E_bond        E_angle        E_dihed        E_impro         E_vdwl         E_coul         E_long         Press          Volume       c_cTEMP[1]     c_cTEMP[2]     f_fNPT[1]      f_fNPT[2]      f_fNPT[3]   
         0   0              13868.827      2013.3852      270.28772      11855.442      3145.896       51.880809      0.00019113234  0              8481.5109      514734.14     -514557.98      170210.19      22094.109      381.62759      10.134301      291.07893      396.91308      10.134301    
        20   0.080316548    9803.4817      5175.7976      694.82706      4627.6842      1139.1179      2334.7381      132.32214      0              1890.1378      514082.74     -514951.37      83147.099      22175.037      987.9784       9.8830703      2458.1459      744.58371      9.8830703    
        40   0.1657114      9235.5599      5579.723       749.0522       3655.8369      905.64067      1897.9743      277.47993      0              1696.6151      513843.93     -514965.8       60300.79       22359.784      1068.9531      1.618088       2851.9045      773.69577      1.618088     
        60   0.25584225     8672.0014      5504.7529      738.98781      3167.2485      829.16748      2052.5807      330.50296      0              997.97233      513948.23     -514991.2       48877.822      22600.434      1054.8974      0.88141842     3046.2785      725.03019      0.88141842   
        80   0.34164552     8041.5237      5718.5668      767.69133      2322.9569      733.63482      1714.8909      332.16188      0              607.44873      513906.01     -514971.19      46157.197      22855.699      1095.9682      0.68487765     2911.1669      795.37545      0.68487765   
       100   0.42977708     7424.2383      5485.3388      736.38155      1938.8995      725.65841      1556.2309      334.30068      0              311.29881      513993.24     -514981.83      35648.624      23094.994      1051.3251      0.52778449     2722.3899      774.63068      0.52778449   
       120   0.51847808     6864.3419      5106.0771      685.46741      1758.2647      639.83957      1608.9962      330.73079      0              225.62344      513930.12     -514977.04      28591.455      23302.572      978.66797      0.41866292     2531.1648      721.60521      0.41866292   
       140   0.59859866     6355.3013      4782.0273      641.96521      1573.274       692.74006      1572.242       329.76249      0              62.485671      513879.64     -514963.6       24167.634      23482.68       916.57386      0.35834463     2382.6309      673.8186       0.35834463   
       160   0.67983011     5871.7118      4610.711       618.96679      1261.0007      680.57067      1414.3178      329.24322      0             -159.81123      513987.38     -514990.7       27541.232      23647.415      883.72943      0.3620051      2123.9268      678.44581      0.3620051    
       180   0.76129114     5435.6215      4279.7314      574.53429      1155.8901      684.86018      1423.9782      309.42237      0             -233.49805      513945.42     -514974.29      18687.101      23808.747      820.29876      0.31648789     1867.6601      646.98346      0.31648789   
       200   0.84105758     5063.7319      3974.8766      533.60893      1088.8554      610.83733      1399.1354      299.45062      0             -238.66706      514006.14     -514988.04      14346.967      23962.508      761.84531      0.34591371     1649.624       614.98194      0.34591371   
       220   0.91903631     4729.6679      3862.1202      518.4719       867.54776      589.19361      1361.7384      291.57324      0             -382.16607      514000.72     -514993.51      14083.525      24105.992      740.21523      0.37963913     1480.8429      617.76445      0.37963913   
       240   0.99911566     4425.2117      3701.4124      496.89763      723.79921      584.3439       1295.3888      282.13199      0             -468.28075      514014.44     -514984.22      13173.084      24240.879      709.38373      0.43418381     1335.0114      606.00246      0.43418381   
       260   1.0778788      4147.9094      3443.8677      462.32342      704.04178      561.65876      1304.8743      277.43903      0             -505.26321      514062.78     -514997.45      9958.5175      24367.421      659.97189      0.52765414     1202.5793      570.33938      0.52753101   
       280   1.1559506      3906.1682      3262.9801      438.04009      643.18815      611.98581      1259.2637      278.89897      0             -503.3101       513978.3      -514981.95      5914.4127      24482.749      625.21284      0.7191807      1076.0581      550.78956      0.7191807    
       300   1.2290418      3688.7793      3139.2095      421.42447      549.56973      589.70914      1228.8579      274.66544      0             -529.44557      513979.71     -514993.93      8820.63        24584.968      601.26777      1.2327118      967.30567      540.90508      1.2327118    
       320   1.3079067      3485.0301      3041.6249      408.32418      443.40514      581.26835      1221.8963      276.57901      0             -581.90856      513938.2      -514992.63      9180.6228      24679.345      582.26667      1.9139479      865.07718      535.70844      1.9139479    
       340   1.3837657      3301.0783      2892.3053      388.27871      408.77301      575.63959      1150.7153      289.94062      0             -522.07025      513896.97     -514982.42      7703.8318      24768.334      553.40855      2.4558948      782.77487      515.70253      2.4558948    
       360   1.4597042      3134.4675      2727.432       366.14523      407.03549      560.03882      1167.6565      290.68684      0             -534.30812      513917.05     -514994.09      5177.6484      24851.165      521.9725       2.0603718      720.80882      489.31361      2.0603718    
       380   1.5359606      2978.892       2626.9514      352.65616      351.94066      566.26708      1159.7935      275.53919      0             -574.10713      513905.99     -514981.54      5406.9404      24926.487      502.95799      1.4831106      663.80752      476.59197      1.4833249    
       400   1.6081457      2830.378       2572.5527      345.35339      257.82529      609.13747      1122.447       253.59554      0             -631.51599      513897.17     -514993.01      6594.5626      24996.158      492.72115      1.0347195      619.38722      472.02152      1.0352387    
       420   1.6824726      2690.8107      2511.4487      337.15045      179.36199      580.62896      1054.4972      245.98586      0             -619.15185      513904.39     -514986.98      3340.3862      25062.398      481.15104      0.69885463     565.60523      467.4525       0.69885463   
       440   1.7571282      2567.8387      2417.1228      324.48764      150.71593      550.83986      1061.6156      248.79852      0             -625.11754      513892.15     -514977.57      1516.8478      25122.396      463.15975      0.48669723     522.23102      453.66272      0.48669723   
       460   1.8307672      2452.4983      2377.8823      319.21978      74.615936      562.85085      1024.1439      240.77481      0             -664.71233      513899.97     -514988.41      2625.4917      25175.085      455.67357      0.40127661     488.72918      450.49008      0.40127661   
       480   1.9004067      2343.3332      2306.9818      309.70172      36.351357      544.98874      1036.7006      239.14455      0             -646.59901      513844.75     -514982.63      4827.0643      25223.402      442.07567      0.41558199     466.54902      438.30808      0.41558199   
       500   1.9776964      2236.9678      2183.0012      293.05789      53.966616      569.68848      1077.5155      241.06599      0             -644.36397      513802.58     -514992.52      3137.1172      25270.633      418.31496      0.39924197     447.67208      413.72079      0.39936048   
       520   2.0529744      2139.9754      2184.3143      293.23416     -44.338909      598.68769      949.6863       231.65778      0             -640.5583       513811.34     -514995.15      74.527537      25314.977      418.54949      0.44074469     424.27613      417.87791      0.44074469   
       540   2.1243072      2047.7714      2097.3472      281.55923     -49.575813      603.65177      992.19439      234.95424      0             -644.08958      513763.2      -514999.49      2503.1727      25353.667      401.80166      0.61813632     402.19416      402.00438      0.61813632   
       560   2.1981299      1959.9729      2106.7014      282.81499     -146.72848      554.39106      933.09926      226.68138      0             -642.41149      513779.76     -514998.25      3929.8979      25390.434      403.51003      0.81842457     386.57151      406.59085      0.81842457   
       580   2.2694496      1878.3646      2030.0965      272.53114     -151.73189      563.56404      914.74777      216.22935      0             -639.69016      513785.76     -514992.34      1013.2914      25427.188      388.65545      1.210857       381.10529      390.16776      1.210857     
       600   2.3435997      1802.5506      2017.1437      270.79228     -214.59314      542.55582      900.05756      215.01541      0             -670.18557      513796.03     -514998.07      18.49528       25460.775      385.93263      1.7700523      377.13439      387.65033      1.7700523    
       620   2.4184514      1730.0313      1927.552       258.765       -197.52067      548.09312      912.68281      219.66488      0             -677.86407      513801.32     -515001.42      211.59194      25489.947      368.67223      1.972562       368.40321      368.96236      1.972562     
       640   2.4889167      1659.1456      1874.5486      251.64954     -215.40299      560.91422      910.47691      215.67732      0             -668.88066      513765.74     -514999.33      3576.5965      25516.217      358.5852       1.8035031      356.22552      359.21531      1.8035031    
       660   2.5628321      1589.2842      1850.4032      248.40813     -261.11898      578.29107      854.4854       205.27272      0             -645.94797      513747.6      -515000.82      1704.7861      25543.749      354.07677      1.5147215      344.22238      355.94884      1.5157224    
       680   2.6372366      1523.7576      1809.2772      242.88716     -285.5196       571.10594      870.42712      209.33012      0             -670.04384      513734.83     -515001.17     -730.0212       25570.285      346.40863      1.0108823      331.62162      349.09464      1.0108823    
       700   2.7065561      1462.426       1781.0958      239.10394     -318.66978      547.96072      858.22442      204.58514      0             -674.26135      513742.06     -514997.24      1193.0554      25593.122      341.122        0.74302338     322.22692      344.48576      0.74302338   
       720   2.7824137      1403.9646      1772.7191      237.97941     -368.75457      537.39054      872.15302      187.31638      0             -658.83482      513691.56     -514998.34      1717.9488      25614.735      339.57963      0.59520905     315.58339      343.78939      0.59520905   
       740   2.8514309      1347.9178      1778.2029      238.71558     -430.28513      554.12268      833.24593      175.14132      0             -676.57237      513685.79     -515002.01      1164.355       25636.35       340.66129      0.5233576      311.70382      345.6954       0.5233576    
       760   2.9250801      1294.8205      1727.5344      231.91356     -432.71381      562.8407       826.41608      177.4081       0             -670.89998      513677.67     -515006.15     -2179.3592      25656.718      330.96288      0.4892566      305.61788      335.39079      0.4892566    
       780   3.0026454      1244.1494      1729.4572      232.17169     -485.30788      563.28979      800.45642      179.65554      0             -660.60213      513641.9      -515010.01      140.30911      25672.399      331.32692      0.49993014     293.14839      337.88544      0.49993014   
       800   3.0731583      1195.9282      1716.8202      230.47523     -520.89204      572.20331      790.59851      174.21257      0             -646.05018      513597.22     -515009.07      2706.217       25686.61       328.86122      0.60063407     282.54257      336.76935      0.60063407   
       820   3.1472454      1149.3271      1681.6593      225.75505     -532.33225      564.24978      783.06357      168.39421      0             -638.54004      513598.19     -515007.69      291.60104      25702.645      322.07657      0.7034273      279.53587      329.35254      0.70332144   
       840   3.2163473      1107.2889      1640.6019      220.24327     -533.31299      558.56598      815.12149      157.71517      0             -653.87368      513597.92     -515008.76     -762.22642      25717.668      314.07864      1.0007827      278.89454      320.12908      1.0011053    
       860   3.2896996      1066.5897      1621.3723      217.66179     -554.78264      569.30204      821.05872      152.83931      0             -645.45519      513552.23     -515004.75      100.4919       25730.155      310.25103      1.3271223      283.08408      314.96763      1.3271223    
       880   3.3599821      1027.664       1624.8446      218.12792     -597.18059      587.96909      765.45795      159.91986      0             -628.42204      513525.87     -515007.98      2270.8035      25741.825      310.74759      1.7226305      280.31327      316.00692      1.7226305    
       900   3.4336732      989.67366      1619.7395      217.4426      -630.06589      605.34391      753.15517      166.12629      0             -637.67692      513491.86     -515008.87     -504.39865      25755.029      309.7515       1.767363       280.95527      314.73866      1.767363     
       920   3.5101626      952.75442      1646.0546      220.97527     -693.30013      586.11287      737.79823      161.43299      0             -645.91761      513480.67     -515013.4      -2245.0479      25766.258      314.83815      1.6625141      286.24654      319.79397      1.6623271    
       940   3.5773664      916.27344      1558.229       209.18509     -641.95559      584.89965      784.61083      161.28261      0             -636.55802      513482.97     -515019.16      351.35064      25773.558      298.1769       1.2570519      293.25957      299.19197      1.2571387    
       960   3.6512143      881.26476      1570.5583      210.84025     -689.29358      567.48988      757.8596       154.89266      0             -628.37975      513476.62     -515017.78      1224.7396      25780.47       300.67173      0.95187227     297.41345      301.41296      0.95187227   
       980   3.7207803      848.00244      1563.354       209.87309     -715.35155      576.51119      766.1501       148.22969      0             -637.27769      513450.83     -515019.79     -304.6588       25788.334      299.38627      0.72922405     295.90318      300.16435      0.72922405   
      1000   3.7943326      817.47514      1553.8377      208.59558     -736.36258      586.86176      709.59264      150.56201      0             -608.58632      513440.81     -515015.6      -1422.6309      25794.966      297.60565      0.62754282     294.24931      298.36123      0.62765642   
      1020   3.8637899      789.17655      1563.9653      209.95516     -774.78876      608.03602      694.03283      152.80952      0             -605.62165      513386.72     -515010.77      1005.5164      25799.347      299.58343      0.54295365     290.32634      301.31959      0.54283065   
      1040   3.9396384      762.64217      1533.9915      205.93131     -771.34931      587.62259      735.75206      150.11037      0             -603.04482      513371.62     -515013.41      1470.4367      25804.632      293.83844      0.54009886     291.28366      294.45843      0.54009886   
      1060   4.006615       737.7733       1518.4435      203.84406     -780.67016      594.18126      720.72796      149.6553       0             -601.18332      513365.82     -515009.87     -729.48748      25811.327      290.84282      0.57518001     295.8608       290.20373      0.57518001   
      1080   4.0778559      715.33775      1497.4868      201.03072     -782.14901      601.83172      732.6257       157.72775      0             -593.12908      513331.1      -515012.3      -1329.5017      25816.504      286.76957      0.70537669     298.86013      284.95371      0.70537669   
      1100   4.1456277      694.68908      1511.5951      202.92471     -816.90604      616.66233      703.13195      158.99251      0             -577.77416      513295.92     -515013.84      324.14181      25819.505      289.40958      0.85608981     302.73661      287.39024      0.85608981   
      1120   4.2168601      675.79603      1511.9926      202.97806     -836.19655      604.64751      695.06755      153.94761      0             -584.61143      513304.3      -515009.54      1125.737       25822.672      289.36835      1.1300848      304.43632      287.05998      1.1300848    
      1140   4.28577        658.35828      1521.8393      204.29994     -863.48102      629.11142      674.88161      150.22754      0             -590.90783      513286.7      -515013.49     -980.20022      25826.842      291.15074      1.3756649      307.3364       288.65802      1.3756649    
      1160   4.3597487      641.30819      1531.8953      205.6499      -890.58706      626.41572      680.6137       148.55609      0             -577.10846      513242.64     -515011.7      -1275.2025      25829.39       292.95287      1.6687869      303.66261      291.37035      1.6687869    
      1180   4.4272673      624.84413      1471.4375      197.53373     -846.59337      617.31627      711.84053      153.07545      0             -572.08122      513251.29     -515008.04      1130.1194      25830.167      281.38847      1.6092917      294.585        279.38544      1.6092917    
      1200   4.4984306      609.18884      1498.4112      201.15482     -889.22236      629.26149      684.64414      160.97301      0             -569.86964      513217.85     -515012.08      713.65909      25832.185      286.65437      1.3876733      283.02826      287.44796      1.3884188    
      1220   4.5659352      594.74289      1478.8701      198.53152     -884.1272       636.9334       698.35042      160.30796      0             -562.37659      513196.01     -515013.36     -758.85411      25835.045      283.02162      1.1232424      278.47419      283.96427      1.1232751    
      1240   4.637547       582.31688      1493.256       200.46276     -910.93908      618.74611      681.22841      152.21896      0             -562.55847      513217.16     -515017.74     -1007.9427      25836.692      285.87962      0.88946686     281.0861       286.86593      0.88946686   
      1260   4.7061904      571.64394      1485.488       199.41995     -913.84411      627.06548      698.35061      149.31705      0             -579.85287      513207.1      -515015.83     -191.67856      25836.753      284.46908      0.70609108     287.42837      284.16748      0.70609108   
      1280   4.7781404      562.99809      1489.2404      199.92369     -926.24231      639.78254      697.2621       156.87065      0             -585.77991      513181.6      -515015.98      169.08936      25836.458      285.22978      0.61057828     293.45893      284.05407      0.61057828   
      1300   4.8461545      555.80633      1527.1333      205.01063     -971.32697      641.09329      662.1278       159.12521      0             -579.99201      513161.98     -515015.66     -1463.3872      25836.169      292.50452      0.58573846     295.33628      292.2291       0.58573846   
      1320   4.9194377      550.01858      1490.3486      200.07245     -940.32997      625.49445      696.20118      165.69939      0             -566.29632      513152.53     -515013.96     -999.42534      25833.949      285.45431      0.58124512     295.27142      284.01507      0.58126554   
      1340   4.9907106      545.79434      1477.2543      198.3146      -931.45991      649.78842      698.06387      166.2708       0             -561.77901      513131.67     -515015.47      256.93255      25830.404      282.9075       0.66871245     293.54999      281.32945      0.669284     
      1360   5.0644155      543.4403       1491.6223      200.24345     -948.18201      625.5988       716.90968      163.74491      0             -571.51711      513134.11     -515017.03      296.78716      25827.356      285.60889      0.79172163     296.88073      283.92808      0.79172163   
      1380   5.1329298      542.84094      1508.419       202.49832     -965.57802      646.79523      717.09818      157.0628       0             -570.97426      513101.83     -515017.39     -728.40982      25824.812      288.73549      1.0075932      299.42199      287.15405      1.0075932    
      1400   5.2068732      543.20024      1542.0882      207.01827     -998.888        642.82695      676.55906      147.1828       0             -575.49282      513127.85     -515017.81     -1353.1732      25821.307      295.07535      1.2757241      298.338        294.73046      1.2757241    
      1420   5.2756081      544.21142      1494.1329      200.58048     -949.92145      637.32972      691.04933      146.30422      0             -570.08403      513163.82     -515018.34     -268.78275      25816.209      285.80462      1.4567166      293.74481      284.67708      1.4567166    
      1440   5.3485304      546.18541      1495.8012      200.80444     -949.6158       631.65323      738.5494       152.61304      0             -574.03536      513118.97     -515017.37      209.0368       25810.999      286.06028      1.6080644      287.38351      286.03074      1.6080644    
      1460   5.4172134      548.81131      1466.6179      196.88672     -917.80662      633.24077      721.05886      162.77109      0             -556.97809      513140.36     -515018.26     -420.99151      25806.339      280.51823      1.4846231      287.49556      279.54712      1.4846231    
      1480   5.4867733      551.91446      1529.7073      205.35618     -977.79285      643.41633      687.95334      168.1157       0             -559.23171      513096.7      -515014.75     -1061.2015      25801.343      292.70679      1.2642369      295.67134      292.40995      1.2642369    
      1500   5.5601979      555.94877      1537.3686      206.38468     -981.41986      625.34736      717.58352      157.82259      0             -572.42812      513106.88     -515016.62     -520.44416      25795.188      294.27687      1.0291634      305.28892      292.64512      1.0291634    
      1520   5.6291889      560.99771      1545.885       207.52796     -984.88726      636.05319      720.95237      143.32874      0             -562.40826      513090.51     -515013.33      485.32722      25788.674      296.0084       0.80059816     308.12212      294.19467      0.80059816   
      1540   5.7029977      566.62977      1532.8776      205.78178     -966.24782      654.79457      732.61941      142.51924      0             -536.80373      513052.45     -515011.83     -14.936529      25783.155      293.55348      0.70656405     300.83815      292.5392       0.70656405   
      1560   5.7734798      573.47867      1544.3421      207.32083     -970.8634       667.69091      705.04931      148.80176      0             -511.12083      513035.9      -515017.18     -1129.8681      25777.871      295.77338      0.65339884     299.2926       295.38661      0.65339884   
      1580   5.8446719      580.85243      1594.125       214.00396     -1013.2726      665.1057       710.90336      150.14973      0             -528.7096       513009.3      -515020.02      209.68663      25771.598      305.34355      0.59255437     305.33525      305.54863      0.59255437   
      1600   5.917905       588.01822      1594.0693      213.99649     -1006.0511      667.18564      716.7599       152.84463      0             -518.57651      512998.23     -515022.5       1133.9419      25765.972      305.30963      0.64724675     305.86723      305.42039      0.64724675   
      1620   5.9892163      594.86722      1540.1225      206.75438     -945.25531      676.92488      740.07289      156.12544      0             -494.4553       512994.23     -515018.15      529.65536      25762.29       294.92299      0.75326497     298.0291       294.6039       0.75326497   
      1640   6.0619601      602.18007      1574.1313      211.3199      -971.95121      663.744        726.71539      153.06986      0             -494.19575      512999.43     -515020.72     -574.58923      25759.579      301.39271      0.86760026     296.94999      302.33202      0.86757808   
      1660   6.1336621      610.05265      1585.8199      212.88903     -975.76721      664.89509      754.54095      143.6449       0             -512.69801      512995.31     -515021.46      111.74131      25756.372      303.52239      1.1307247      302.50618      303.89403      1.1306714    
      1680   6.207194       617.21675      1600.7122      214.88827     -983.49547      672.76766      740.48461      137.93882      0             -523.65683      513006.31     -515017.34      1009.5269      25753.627      306.30939      1.2857937      306.50466      306.48118      1.2857937    
      1700   6.2759192      623.00248      1588.9666      213.31147     -965.96408      680.42398      737.08238      140.98441      0             -528.21461      513019.52     -515015.76     -759.70171      25752.233      303.9519       1.5326954      313.85052      302.51137      1.5326954    
      1720   6.348122       627.50864      1607.8941      215.8524      -980.38547      664.81551      752.44796      150.69933      0             -558.74288      513027.66     -515017.27     -1531.4593      25749.927      307.58281      1.5249622      324.9069       304.9134       1.5249622    
      1740   6.4180687      630.66217      1596.2327      214.28691     -965.5705       653.38873      747.04606      161.06621      0             -580.50668      513066.7      -515013.26     -671.36119      25745.515      305.40166      1.3983269      332.95476      301.03091      1.3983269    
      1760   6.4943332      632.51664      1590.3611      213.49868     -957.84451      651.33771      764.81544      166.87279      0             -573.36487      513047.58     -515015.09      580.20495      25740.425      304.39564      1.1209277      334.28922      299.63634      1.1209277    
      1780   6.5652915      633.50504      1600.2781      214.82999     -966.77304      654.18071      765.57588      162.25911      0             -562.52668      513033.82     -515020.09     -1313.9007      25736.042      306.39345      0.89529747     333.23847      302.14117      0.89529747   
      1800   6.6389008      634.01828      1649.575       221.44787     -1015.5567      659.83533      745.72154      158.66742      0             -550.41318      512992.2      -515021.57     -1211.7737      25730.212      315.91538      0.73002631     325.81757      314.48199      0.73002631   
      1820   6.7085256      633.87863      1660.2186      222.87673     -1026.34        665.10838      731.4047       148.40026      0             -534.87401      512986.15     -515022.52      264.76807      25723.053      317.97379      0.68657844     312.80228      319.04422      0.68657844   
      1840   6.7812823      633.27906      1601.7384      215.02603     -968.45936      677.53196      790.5729       153.0805       0             -511.48003      512940.82     -515018.99      274.25863      25716.505      306.79036      0.62256373     300.99151      307.95749      0.62256373   
      1860   6.8497436      631.89394      1611.9168      216.39243     -980.02286      703.8831       756.60295      164.78047      0             -498.28391      512915.12     -515022.13      170.90715      25710.8        308.73681      0.63369584     295.83426      311.08445      0.63369584   
      1880   6.923534       629.72186      1595.1229      214.13793     -965.40106      705.27701      776.44486      164.13789      0             -494.19295      512902.92     -515019.99     -993.00289      25705.459      305.47015      0.74121276     297.03865      307.07383      0.74121276   
      1900   6.9958363      626.54672      1640.1949      220.18863     -1013.6482      684.849        769.81937      156.72254      0             -500.39322      512891.17     -515015.81      610.20735      25699.357      314.0661       0.84904669     303.08403      316.09831      0.84904669   
      1920   7.0684554      622.57955      1633.4109      219.27791     -1010.8313      697.09382      742.32093      153.95861      0             -496.27833      512905.86     -515013.79      711.10171      25694.298      312.68796      1.0281483      307.41049      313.77236      1.0281483    
      1940   7.1371198      617.45131      1627.1339      218.43525     -1009.6826      701.25757      778.57547      151.80919      0             -486.58341      512857.74     -515012.48     -328.17504      25690.521      311.40545      1.213929       310.18642      311.81572      1.213929     
      1960   7.2102457      610.92269      1637.0664      219.76865     -1026.1437      696.20707      776.83402      154.18242      0             -474.07331      512834.4      -515013.7      -263.14003      25686.628      313.23089      1.3964457      315.9862       312.98274      1.3964457    
      1980   7.2810086      602.22511      1634.7224      219.45397     -1032.4973      720.29528      762.06493      151.69319      0             -473.14174      512817        -515010.4      -189.79558      25682.461      312.74433      1.4829296      321.62705      311.47857      1.4829296    
      2000   7.353647       591.10045      1647.3962      221.15538     -1056.2958      690.70318      742.96978      159.61764      0             -489.26545      512850.7      -515011.02      1022.8932      25678.491      315.23626      1.3364556      322.33175      314.26856      1.3364556    
Loop time of 7.35368 on 4 procs for 2000 steps with 3000 atoms

Performance: 11.749 ns/day, 2.043 hours/ns, 271.973 timesteps/s, 815.918 katom-step/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.0631     | 4.1431     | 4.2214     |   2.8 | 56.34
Bond    | 0.25771    | 0.26352    | 0.27061    |   1.0 |  3.58
Kspace  | 1.44       | 1.5224     | 1.6076     |   5.0 | 20.70
Neigh   | 0.25901    | 0.25913    | 0.25925    |   0.0 |  3.52
Comm    | 0.19344    | 0.19467    | 0.19632    |   0.2 |  2.65
Output  | 0.0034032  | 0.0036347  | 0.0042527  |   0.6 |  0.05
Modify  | 0.94196    | 0.94621    | 0.94963    |   0.3 | 12.87
Other   |            | 0.02109    |            |       |  0.29

Nlocal:            750 ave         763 max         736 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Nghost:         6183.5 ave        6205 max        6165 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs:         185085 ave      189751 max      180323 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 740341
Ave neighs/atom = 246.78033
Ave special neighs/atom = 10.5
Neighbor list builds = 63
Dangerous builds = 0
Total wall time: 0:00:07
